N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide

C23H29NO3S — CID 35042984

IUPACN-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO3S/c1-17-7-5-6-8-21(17)22(25)24(20-13-14-28(26,27)16-20)15-18-9-11-19(12-10-18)23(2,3)4/h5-12,20H,13-16H2,1-4H3/t20-/m0/s1
InChIKeyXTQQNNZANYUIMF-FQEVSTJZSA-N
MW399.56 g/mol
LogP4.12
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide

N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (PubChem CID 35042984) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
PubChem CID35042984
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO3S/c1-17-7-5-6-8-21(17)22(25)24(20-13-14-28(26,27)16-20)15-18-9-11-19(12-10-18)23(2,3)4/h5-12,20H,13-16H2,1-4H3/t20-/m0/s1
InChIKeyXTQQNNZANYUIMF-FQEVSTJZSA-N
XLogP4.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-[(4-tert-butylphenyl)methyl]-N-cyclohexyl-2-methylbenzamide
CID 42702953
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6,8-dimethyl-4-oxochromene-2-carboxamide
CID 40871155
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-[(4-tert-butylphenyl)methyl]-5-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
CID 17011074
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (CID 35042984) is N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N(Cc1ccc(C(C)(C)C)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The InChIKey is XTQQNNZANYUIMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-17-7-5-6-8-21(17)22(25)24(20-13-14-28(26,27)16-20)15-18-9-11-19(12-10-18)23(2,3)4/h5-12,20H,13-16H2,1-4H3/t20-/m0/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide has a molecular weight of 399.56 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide is sourced from PubChem (CID 35042984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).